3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride

C28H30ClN3O — CID 18365411

IUPAC3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C28H29N3O.ClH/c32-27(14-11-21-15-17-31(18-16-21)20-22-7-3-1-4-8-22)24-12-13-25-26(19-24)30-28(29-25)23-9-5-2-6-10-23;/h1-10,12-13,19,21H,11,14-18,20H2,(H,29,30);1H
InChIKeyAXODAGNFQUAYMR-UHFFFAOYSA-N
MW460.02 g/mol
LogP6.53
Rot. Bonds7

About 3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride

3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride (PubChem CID 18365411) has the molecular formula C28H30ClN3O and a molecular weight of 460.02 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride
PubChem CID18365411
Molecular FormulaC28H30ClN3O
Molecular Weight460.02 g/mol
Exact Mass459.21
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C28H29N3O.ClH/c32-27(14-11-21-15-17-31(18-16-21)20-22-7-3-1-4-8-22)24-12-13-25-26(19-24)30-28(29-25)23-9-5-2-6-10-23;/h1-10,12-13,19,21H,11,14-18,20H2,(H,29,30);1H
InChIKeyAXODAGNFQUAYMR-UHFFFAOYSA-N
XLogP6.53
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride (CID 18365411) is 3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride is Cl.O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride?
The InChIKey is AXODAGNFQUAYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O.ClH/c32-27(14-11-21-15-17-31(18-16-21)20-22-7-3-1-4-8-22)24-12-13-25-26(19-24)30-28(29-25)23-9-5-2-6-10-23;/h1-10,12-13,19,21H,11,14-18,20H2,(H,29,30);1H.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride?
3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride has a molecular weight of 460.02 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-(2-phenyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 18365411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).